methyl 4-[4-morpholin-4-yl-6-[4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C35H43N9O4 — CID 44605246

About methyl 4-[4-morpholin-4-yl-6-[4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

methyl 4-[4-morpholin-4-yl-6-[4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 44605246) has the molecular formula C35H43N9O4 and a molecular weight of 653.79 g/mol. Its IUPAC name is methyl 4-[4-morpholin-4-yl-6-[4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-morpholin-4-yl-6-[4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 44605246
• Molecular Formula: C35H43N9O4
• Molecular Weight: 653.79 g/mol
• Exact Mass: 653.34
• IUPAC Name: methyl 4-[4-morpholin-4-yl-6-[4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCN6CCCC6)cc5)cc4)nc32)CC1
• InChI: InChI=1S/C35H43N9O4/c1-47-35(46)43-18-13-29(14-19-43)44-33-30(24-36-44)32(42-20-22-48-23-21-42)39-31(40-33)26-6-10-28(11-7-26)38-34(45)37-27-8-4-25(5-9-27)12-17-41-15-2-3-16-41/h4-11,24,29H,2-3,12-23H2,1H3,(H2,37,38,45)
• InChIKey: WGJCAXDRPIQKGH-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.79
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-morpholin-4-yl-6-[4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[4-morpholin-4-yl-6-[4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 44605246) is methyl 4-[4-morpholin-4-yl-6-[4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[4-morpholin-4-yl-6-[4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[4-morpholin-4-yl-6-[4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCN6CCCC6)cc5)cc4)nc32)CC1.

What is the InChIKey of methyl 4-[4-morpholin-4-yl-6-[4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The InChIKey is WGJCAXDRPIQKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N9O4/c1-47-35(46)43-18-13-29(14-19-43)44-33-30(24-36-44)32(42-20-22-48-23-21-42)39-31(40-33)26-6-10-28(11-7-26)38-34(45)37-27-8-4-25(5-9-27)12-17-41-15-2-3-16-41/h4-11,24,29H,2-3,12-23H2,1H3,(H2,37,38,45).

What are the key properties of methyl 4-[4-morpholin-4-yl-6-[4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

methyl 4-[4-morpholin-4-yl-6-[4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 653.79 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-morpholin-4-yl-6-[4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44605246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).